MMsINC Database Search


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MMsINC code: MMs01842633

Type: Neutral
Formula: C₂₅H₂₅N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c2c(nc(N)c1C#N)n(nc2C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H25N5O3/c1-13-7-8-17(9-14(13)2)30-25-21(15(3)29-30)22(18(12-26)24(27)28-25)16-10-19(31-4)23(33-6)20(11-16)32-5/h7-11H,1-6H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.636 kcal/mol

Physical Properties
Molecular Weight: 443.507 g/mol	logS: -7.58621	SlogP: 4.49244	Reactive groups: 0

Topological Properties
Globularity: 0.102249	Sterimol/B1: 4.13963	Sterimol/B2: 5.3351	Sterimol/B3: 5.38834
Sterimol/B4: 5.67253	Sterimol/L: 19.58

Surface and Volume Properties
Accessible surface: 731.963	Positive charged surface: 513.167	Negative charged surface: 212.254	Volume: 425.625
Hydrophobic surface: 575.328	Hydrophilic surface: 156.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.